PubChemLite - Cycloaltilisin (C26H26O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=CC(=C(C=C4OC3C=C(C)C)OC)O)C

InChI

InChI=1S/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-20(31-5)17(28)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3

InChIKey

RVJOJRVPGYKMQS-UHFFFAOYSA-N

Compound name

2,8,10-trihydroxy-3-methoxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	451.17513	210.0
[M+Na]+	473.15707	218.6
[M-H]-	449.16057	214.2
[M+NH4]+	468.20167	218.0
[M+K]+	489.13101	216.1
[M+H-H2O]+	433.16511	201.7
[M+HCOO]-	495.16605	219.0
[M+CH3COO]-	509.18170	235.3
[M+Na-2H]-	471.14252	209.3
[M]+	450.16730	216.3
[M]-	450.16840	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.17513

210.0

[M+Na]+

473.15707

218.6

[M-H]-

449.16057

214.2

[M+NH4]+

468.20167

218.0

[M+K]+

489.13101

216.1

[M+H-H2O]+

433.16511

201.7

[M+HCOO]-

495.16605

219.0

[M+CH3COO]-

509.18170

235.3

[M+Na-2H]-

471.14252

209.3

[M]+

450.16730

216.3

[M]-

450.16840

216.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cycloaltilisin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe